7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide

C28H29N3O4S — CID 118658079

About 7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide

7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 118658079) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
• PubChem CID: 118658079
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: 7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
• SMILES: COCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(CN4CCC(O)C4)c4ccccc4n3)c(C)c12
• InChI: InChI=1S/C28H29N3O4S/c1-16-25-18(15-35-3)8-9-21(17(2)32)27(25)36-26(16)28(34)30-24-12-19(13-31-11-10-20(33)14-31)22-6-4-5-7-23(22)29-24/h4-9,12,20,33H,10-11,13-15H2,1-3H3,(H,29,30,34)
• InChIKey: UXOLHRWLSKHKNL-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?

The IUPAC name of 7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 118658079) is 7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is COCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(CN4CCC(O)C4)c4ccccc4n3)c(C)c12.

What is the InChIKey of 7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?

The InChIKey is UXOLHRWLSKHKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-16-25-18(15-35-3)8-9-21(17(2)32)27(25)36-26(16)28(34)30-24-12-19(13-31-11-10-20(33)14-31)22-6-4-5-7-23(22)29-24/h4-9,12,20,33H,10-11,13-15H2,1-3H3,(H,29,30,34).

What are the key properties of 7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?

7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 503.62 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetyl-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).